Clc-db: an open-source online database of chiral ligands and catalysts
Yu, G., Yu, K., Wang, X. et al. J Cheminform 17, 45 (2025)
CV
Education
- Ph.D. in Computer Science, New York University, 2030 (expected)
- Advisor: Prof. Shengjie Wang
- Research interests: Large Language Models, Generative Models, Computational Chemistry, Bioinformatics
- M.S. in Computational Chemistry, Shanghai Jiao Tong University, 2024
- B.S. in Bioinformatics, Shanghai Jiao Tong University, 2023
Work experience
- Spring 2024: Research Assistant
- New York University
- Duties includes: Develop new strategies to help LLM understand chemical languages
- Supervisor: Prof. Shengjie Wang
- Fall 2023: Collaborator
- Microsoft Research Asia
- Duties included: DFT computation and pre-trained models development
- Summer 2022: Research Intern
- DP Technologies and Peking University
- Duties included: Language models pre-trainning and evaluation.
- Supervisor: AI for Biology group
- Spring 2022: Research Intern
- University of Michigan
- Duties included: Computional biology research
- Supervisor: Prof. Yang Zhang
Publications
Machine Learning for Reaction Performance Prediction in Allylic Substitution Enhanced by Automatic Extraction of a Substrate-Aware Descriptor
J. Chem. Inf. Model. 2025, 65, 1, 312–325
UNI-RNA: UNIVERSAL PRE-TRAINED MODELS REVOLUTIONIZE RNA RESEARCH
Xi Wang, Ruichu Gu, Zhiyuan Chen, Yongge Li, Xiaohong Ji, Guolin Ke, Han Wen bioRxiv 2023.07.11.548588;
Synergistic Catalysis for Stereocontrol of Prochiral Nucleophiles in Palladium-Catalyzed Asymmetric Allylic Substitution
Wang, X., Peng, Y., Zhao, L. et al. Sci. China Chem. 66, 2238–2255 (2023).
Bimetallic catalysis in stereodivergent synthesis
Huo, Xi Wang, Zhang, Angewandte Chemie 134 (45), e202210086